Theoretical Investigation of Antioxidant Activity of Hydroxy-Quinoline Derivatives and their Delivery Via Boron Nitride Nanocage in Gas Phase and Solvent

The antioxidant activity of hydroxy-quinoline derivatives was studied in gas phase and solvent. Results indicate that substituents in hydroxy-quinoline decrease the bond dissociation enthalpy and ionization potential values and thus increase the antioxidant activity of hydroxy-quinoline. Results also show that NHMe hydroxy-quinoline has the highest antioxidant activity. The ability and potential of boron nitride (B₃₆N₃₆) nanocage in the delivery of hydroxy-quinoline derivatives via DFT method was studied. Results show that adsorption of hydroxy-quinoline derivatives on the surface of B₃₆N₃₆ nanocage was exothermic. There were linear dependencies between antioxidant parameters and adsorption energy (E_ad) values of hydroxy-quinoline derivatives. We thus propose to synthesize novel hydroxy-quinoline derivatives with higher anti-oxidant activity.